Relativistic Coupled-Cluster Calculations of Spectroscopic Properties of Copernicium and Flerovium Monoxides.

Abstract

Calculations of spectroscopic properties of the CnO and FlO molecules are performed using ab initio all-electron 4c- and 2c-relativistic coupled-cluster approaches with single, double, and perturbative triple excitations. The corresponding calculation for HgO is also accomplished for comparison with the published data. The dependence of the results on the parameters of the basis set and approximations used is investigated in detail. The overall relative uncertainties of the recommended values on the level of 1-2 % are reached. The calculated spectroscopic constants are indicative of the following trend in the reactivity of the oxides HgO>FlO>CnO. This is confirmed by the trend in the adsorption energies, Eads , of these molecules on the surfaces of gold, quartz, and Teflon. The predicted rather low Eads values for the latter case should guarantee their delivery from the recoil chamber to the chemistry set up in gas-phase experiments.